4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C13H18N4O5S — CID 119400810

IUPAC4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCNCC1
InChIInChI=1S/C13H18N4O5S/c18-13(16-9-7-14-8-10-16)5-6-15-23(21,22)12-3-1-11(2-4-12)17(19)20/h1-4,14-15H,5-10H2
InChIKeyTWJRBEOGFHXQSX-UHFFFAOYSA-N
MW342.38 g/mol
LogP-0.31
Rot. Bonds6

About 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 119400810) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID119400810
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCNCC1
InChIInChI=1S/C13H18N4O5S/c18-13(16-9-7-14-8-10-16)5-6-15-23(21,22)12-3-1-11(2-4-12)17(19)20/h1-4,14-15H,5-10H2
InChIKeyTWJRBEOGFHXQSX-UHFFFAOYSA-N
XLogP-0.31
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391413
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119543466
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355051
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 119400810) is 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCNCC1.
What is the InChIKey of 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is TWJRBEOGFHXQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c18-13(16-9-7-14-8-10-16)5-6-15-23(21,22)12-3-1-11(2-4-12)17(19)20/h1-4,14-15H,5-10H2.
What are the key properties of 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 342.38 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 119400810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).